1-{3-[(2-fluoroethyl)carbamoyl]benzenesulfonyl}-N-methylpiperidine-2-carboxamide

• ChemBase编号: 692211
• 分子式: C16H22FN3O4S
• 平均质量: 371.4269832
• 单一同位素质量: 371.13150542
• SMILES: S(=O)(=O)(N1C(C(=O)NC)CCCC1)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1C(=O)NC
• InChI: InChI=1S/C16H22FN3O4S/c1-18-16(22)14-7-2-3-10-20(14)25(23,24)13-6-4-5-12(11-13)15(21)19-9-8-17/h4-6,11,14H,2-3,7-10H2,1H3,(H,18,22)(H,19,21)
• InChIKey: POHBCNMYRCYBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-fluoroethyl)carbamoyl]benzenesulfonyl}-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-{3-[(2-fluoroethyl)carbamoyl]benzenesulfonyl}-N-methylpiperidine-2-carboxamide
• 别名: 1-[(3-{[(2-fluoroethyl)amino]carbonyl}phenyl)sulfonyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.879353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2589739
• LogD (pH = 7.4): 0.2589739
• Log P: 0.25897402
• 摩尔折射率: 91.2754 cm^3
• 极化性: 35.33612 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.41
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5